USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 THR OG1 : rot 120:sc= 1.51 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 30 SER OG : rot 155:sc= 1.17 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -165:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 17 GLN : amide:sc= 1.05 K(o=2.3,f=-6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 81:sc= 1.22 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.702 (180deg=-1.74) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.11 K(o=-1.1,f=-8.6!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= -1.34 (180deg=-2.86!) USER MOD Single : A 28 GLN : amide:sc= -0.23 K(o=-0.23,f=-5.2!) USER MOD Single : A 29 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.24) USER MOD Single : A 33 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.73) USER MOD Single : A 36 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.29) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -101:sc= 0.151 USER MOD Single : A 61 ASN : amide:sc= -0.259 K(o=-0.26,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -1.585 9.578 1.421 1.00 1.38 N ATOM 13 CA ILE A 2 -1.137 8.294 0.878 1.00 1.41 C ATOM 14 C ILE A 2 -0.583 7.334 1.938 1.00 1.15 C ATOM 15 O ILE A 2 -1.222 6.306 2.183 1.00 1.04 O ATOM 16 CB ILE A 2 -0.138 8.533 -0.258 1.00 1.80 C ATOM 17 CG1 ILE A 2 0.564 7.261 -0.773 1.00 2.40 C ATOM 18 CG2 ILE A 2 0.898 9.595 0.139 1.00 3.37 C ATOM 19 CD1 ILE A 2 -0.401 6.113 -1.095 1.00 2.61 C ATOM 0 HA ILE A 2 -2.017 7.788 0.480 1.00 1.41 H new ATOM 0 HB ILE A 2 -0.737 8.896 -1.093 1.00 1.80 H new ATOM 0 HG12 ILE A 2 1.133 7.508 -1.669 1.00 2.40 H new ATOM 0 HG13 ILE A 2 1.280 6.923 -0.024 1.00 2.40 H new ATOM 0 HG21 ILE A 2 1.597 9.747 -0.684 1.00 3.37 H new ATOM 0 HG22 ILE A 2 0.390 10.533 0.362 1.00 3.37 H new ATOM 0 HG23 ILE A 2 1.444 9.259 1.021 1.00 3.37 H new ATOM 0 HD11 ILE A 2 0.164 5.252 -1.452 1.00 2.61 H new ATOM 0 HD12 ILE A 2 -0.952 5.838 -0.196 1.00 2.61 H new ATOM 0 HD13 ILE A 2 -1.102 6.432 -1.867 1.00 2.61 H new ATOM 31 N SER A 3 0.550 7.632 2.582 1.00 1.11 N ATOM 32 CA SER A 3 1.095 6.772 3.612 1.00 0.96 C ATOM 33 C SER A 3 0.046 6.455 4.660 1.00 0.86 C ATOM 34 O SER A 3 -0.012 5.337 5.145 1.00 0.80 O ATOM 35 CB SER A 3 2.310 7.428 4.263 1.00 1.30 C ATOM 36 OG SER A 3 1.918 8.547 5.034 1.00 1.54 O ATOM 0 H SER A 3 1.103 8.470 2.399 1.00 1.11 H new ATOM 0 HA SER A 3 1.407 5.838 3.146 1.00 0.96 H new ATOM 0 HB2 SER A 3 2.824 6.705 4.896 1.00 1.30 H new ATOM 0 HB3 SER A 3 3.018 7.739 3.494 1.00 1.30 H new ATOM 0 HG SER A 3 2.709 8.954 5.445 1.00 1.54 H new ATOM 42 N SER A 4 -0.809 7.421 4.995 1.00 0.91 N ATOM 43 CA SER A 4 -1.878 7.165 5.937 1.00 0.86 C ATOM 44 C SER A 4 -2.777 6.026 5.447 1.00 0.81 C ATOM 45 O SER A 4 -3.153 5.203 6.263 1.00 0.72 O ATOM 46 CB SER A 4 -2.683 8.433 6.219 1.00 0.98 C ATOM 47 OG SER A 4 -3.041 8.539 7.580 1.00 2.01 O ATOM 0 H SER A 4 -0.777 8.373 4.630 1.00 0.91 H new ATOM 0 HA SER A 4 -1.428 6.850 6.879 1.00 0.86 H new ATOM 0 HB2 SER A 4 -2.098 9.306 5.929 1.00 0.98 H new ATOM 0 HB3 SER A 4 -3.584 8.435 5.606 1.00 0.98 H new ATOM 0 HG SER A 4 -3.553 9.363 7.720 1.00 2.01 H new ATOM 53 N ARG A 5 -3.147 5.953 4.163 1.00 0.88 N ATOM 54 CA ARG A 5 -4.096 4.934 3.697 1.00 0.82 C ATOM 55 C ARG A 5 -3.449 3.553 3.725 1.00 0.69 C ATOM 56 O ARG A 5 -3.938 2.618 4.358 1.00 0.67 O ATOM 57 CB ARG A 5 -4.618 5.225 2.283 1.00 0.94 C ATOM 58 CG ARG A 5 -4.716 6.709 1.954 1.00 1.55 C ATOM 59 CD ARG A 5 -5.598 6.945 0.728 1.00 1.35 C ATOM 60 NE ARG A 5 -4.833 7.444 -0.431 1.00 1.65 N ATOM 61 CZ ARG A 5 -4.511 8.726 -0.661 1.00 2.26 C ATOM 62 NH1 ARG A 5 -4.861 9.667 0.224 1.00 3.09 N ATOM 63 NH2 ARG A 5 -3.822 9.061 -1.759 1.00 2.79 N ATOM 0 H ARG A 5 -2.808 6.581 3.434 1.00 0.88 H new ATOM 0 HA ARG A 5 -4.946 4.959 4.378 1.00 0.82 H new ATOM 0 HB2 ARG A 5 -3.961 4.745 1.558 1.00 0.94 H new ATOM 0 HB3 ARG A 5 -5.603 4.772 2.170 1.00 0.94 H new ATOM 0 HG2 ARG A 5 -5.125 7.248 2.809 1.00 1.55 H new ATOM 0 HG3 ARG A 5 -3.719 7.111 1.771 1.00 1.55 H new ATOM 0 HD2 ARG A 5 -6.095 6.013 0.457 1.00 1.35 H new ATOM 0 HD3 ARG A 5 -6.380 7.662 0.979 1.00 1.35 H new ATOM 0 HE ARG A 5 -4.522 6.755 -1.116 1.00 1.65 H new ATOM 0 HH11 ARG A 5 -5.370 9.408 1.069 1.00 3.09 H new ATOM 0 HH12 ARG A 5 -4.618 10.643 0.053 1.00 3.09 H new ATOM 0 HH21 ARG A 5 -3.540 8.341 -2.424 1.00 2.79 H new ATOM 0 HH22 ARG A 5 -3.579 10.037 -1.931 1.00 2.79 H new ATOM 77 N VAL A 6 -2.283 3.480 3.085 1.00 0.70 N ATOM 78 CA VAL A 6 -1.410 2.323 3.093 1.00 0.74 C ATOM 79 C VAL A 6 -1.160 1.847 4.540 1.00 0.63 C ATOM 80 O VAL A 6 -1.439 0.693 4.875 1.00 0.66 O ATOM 81 CB VAL A 6 -0.146 2.710 2.294 1.00 0.85 C ATOM 82 CG1 VAL A 6 1.089 1.960 2.757 1.00 1.23 C ATOM 83 CG2 VAL A 6 -0.308 2.426 0.799 1.00 1.01 C ATOM 0 H VAL A 6 -1.914 4.253 2.531 1.00 0.70 H new ATOM 0 HA VAL A 6 -1.853 1.454 2.607 1.00 0.74 H new ATOM 0 HB VAL A 6 -0.019 3.778 2.471 1.00 0.85 H new ATOM 0 HG11 VAL A 6 1.948 2.270 2.162 1.00 1.23 H new ATOM 0 HG12 VAL A 6 1.277 2.181 3.808 1.00 1.23 H new ATOM 0 HG13 VAL A 6 0.931 0.888 2.635 1.00 1.23 H new ATOM 0 HG21 VAL A 6 0.603 2.712 0.273 1.00 1.01 H new ATOM 0 HG22 VAL A 6 -0.495 1.363 0.649 1.00 1.01 H new ATOM 0 HG23 VAL A 6 -1.148 3.000 0.408 1.00 1.01 H new ATOM 93 N LYS A 7 -0.634 2.709 5.404 1.00 0.57 N ATOM 94 CA LYS A 7 -0.262 2.343 6.760 1.00 0.60 C ATOM 95 C LYS A 7 -1.493 2.046 7.608 1.00 0.55 C ATOM 96 O LYS A 7 -1.474 1.085 8.367 1.00 0.52 O ATOM 97 CB LYS A 7 0.623 3.426 7.385 1.00 0.82 C ATOM 98 CG LYS A 7 1.332 2.919 8.653 1.00 1.06 C ATOM 99 CD LYS A 7 2.786 3.418 8.733 1.00 2.37 C ATOM 100 CE LYS A 7 3.588 2.690 9.824 1.00 3.37 C ATOM 101 NZ LYS A 7 4.134 1.395 9.368 1.00 4.97 N ATOM 0 H LYS A 7 -0.454 3.687 5.178 1.00 0.57 H new ATOM 0 HA LYS A 7 0.323 1.424 6.723 1.00 0.60 H new ATOM 0 HB2 LYS A 7 1.367 3.753 6.658 1.00 0.82 H new ATOM 0 HB3 LYS A 7 0.014 4.296 7.631 1.00 0.82 H new ATOM 0 HG2 LYS A 7 0.784 3.253 9.534 1.00 1.06 H new ATOM 0 HG3 LYS A 7 1.321 1.829 8.665 1.00 1.06 H new ATOM 0 HD2 LYS A 7 3.272 3.273 7.768 1.00 2.37 H new ATOM 0 HD3 LYS A 7 2.791 4.489 8.934 1.00 2.37 H new ATOM 0 HE2 LYS A 7 4.408 3.329 10.153 1.00 3.37 H new ATOM 0 HE3 LYS A 7 2.947 2.524 10.690 1.00 3.37 H new ATOM 0 HZ1 LYS A 7 4.439 0.838 10.191 1.00 4.97 H new ATOM 0 HZ2 LYS A 7 3.400 0.872 8.849 1.00 4.97 H new ATOM 0 HZ3 LYS A 7 4.948 1.562 8.742 1.00 4.97 H new ATOM 115 N SER A 8 -2.548 2.862 7.503 1.00 0.63 N ATOM 116 CA SER A 8 -3.814 2.606 8.189 1.00 0.67 C ATOM 117 C SER A 8 -4.219 1.166 7.953 1.00 0.63 C ATOM 118 O SER A 8 -4.570 0.462 8.898 1.00 0.61 O ATOM 119 CB SER A 8 -4.967 3.501 7.711 1.00 0.79 C ATOM 120 OG SER A 8 -4.844 4.805 8.235 1.00 1.70 O ATOM 0 H SER A 8 -2.546 3.714 6.942 1.00 0.63 H new ATOM 0 HA SER A 8 -3.642 2.823 9.243 1.00 0.67 H new ATOM 0 HB2 SER A 8 -4.973 3.542 6.622 1.00 0.79 H new ATOM 0 HB3 SER A 8 -5.919 3.069 8.019 1.00 0.79 H new ATOM 0 HG SER A 8 -4.199 5.313 7.700 1.00 1.70 H new ATOM 126 N LYS A 9 -4.181 0.722 6.693 1.00 0.66 N ATOM 127 CA LYS A 9 -4.677 -0.594 6.401 1.00 0.59 C ATOM 128 C LYS A 9 -3.723 -1.642 6.994 1.00 0.50 C ATOM 129 O LYS A 9 -4.164 -2.622 7.594 1.00 0.48 O ATOM 130 CB LYS A 9 -4.905 -0.709 4.892 1.00 0.62 C ATOM 131 CG LYS A 9 -6.290 -1.279 4.552 1.00 0.81 C ATOM 132 CD LYS A 9 -6.615 -2.545 5.365 1.00 1.31 C ATOM 133 CE LYS A 9 -7.788 -3.374 4.828 1.00 1.10 C ATOM 134 NZ LYS A 9 -7.622 -3.776 3.421 1.00 2.55 N ATOM 0 H LYS A 9 -3.822 1.245 5.895 1.00 0.66 H new ATOM 0 HA LYS A 9 -5.643 -0.782 6.870 1.00 0.59 H new ATOM 0 HB2 LYS A 9 -4.797 0.275 4.435 1.00 0.62 H new ATOM 0 HB3 LYS A 9 -4.136 -1.348 4.458 1.00 0.62 H new ATOM 0 HG2 LYS A 9 -7.050 -0.521 4.744 1.00 0.81 H new ATOM 0 HG3 LYS A 9 -6.334 -1.512 3.488 1.00 0.81 H new ATOM 0 HD2 LYS A 9 -5.727 -3.177 5.397 1.00 1.31 H new ATOM 0 HD3 LYS A 9 -6.835 -2.253 6.392 1.00 1.31 H new ATOM 0 HE2 LYS A 9 -7.904 -4.267 5.442 1.00 1.10 H new ATOM 0 HE3 LYS A 9 -8.707 -2.797 4.928 1.00 1.10 H new ATOM 0 HZ1 LYS A 9 -8.549 -4.023 3.019 1.00 2.55 H new ATOM 0 HZ2 LYS A 9 -7.209 -2.988 2.881 1.00 2.55 H new ATOM 0 HZ3 LYS A 9 -6.990 -4.601 3.368 1.00 2.55 H new ATOM 148 N ARG A 10 -2.412 -1.401 6.866 1.00 0.51 N ATOM 149 CA ARG A 10 -1.366 -2.196 7.506 1.00 0.48 C ATOM 150 C ARG A 10 -1.632 -2.382 9.009 1.00 0.46 C ATOM 151 O ARG A 10 -1.542 -3.494 9.531 1.00 0.45 O ATOM 152 CB ARG A 10 -0.018 -1.499 7.267 1.00 0.52 C ATOM 153 CG ARG A 10 1.184 -2.446 7.325 1.00 0.79 C ATOM 154 CD ARG A 10 2.012 -2.285 6.053 1.00 1.21 C ATOM 155 NE ARG A 10 2.588 -0.938 5.930 1.00 1.26 N ATOM 156 CZ ARG A 10 2.691 -0.251 4.782 1.00 2.56 C ATOM 157 NH1 ARG A 10 2.444 -0.861 3.620 1.00 3.96 N ATOM 158 NH2 ARG A 10 3.084 1.026 4.771 1.00 2.57 N ATOM 0 H ARG A 10 -2.046 -0.633 6.303 1.00 0.51 H new ATOM 0 HA ARG A 10 -1.353 -3.194 7.069 1.00 0.48 H new ATOM 0 HB2 ARG A 10 -0.039 -1.012 6.292 1.00 0.52 H new ATOM 0 HB3 ARG A 10 0.113 -0.715 8.012 1.00 0.52 H new ATOM 0 HG2 ARG A 10 1.794 -2.225 8.201 1.00 0.79 H new ATOM 0 HG3 ARG A 10 0.845 -3.477 7.425 1.00 0.79 H new ATOM 0 HD2 ARG A 10 2.814 -3.023 6.048 1.00 1.21 H new ATOM 0 HD3 ARG A 10 1.385 -2.490 5.185 1.00 1.21 H new ATOM 0 HE ARG A 10 2.935 -0.493 6.780 1.00 1.26 H new ATOM 0 HH11 ARG A 10 2.178 -1.846 3.607 1.00 3.96 H new ATOM 0 HH12 ARG A 10 2.521 -0.342 2.745 1.00 3.96 H new ATOM 0 HH21 ARG A 10 3.312 1.497 5.647 1.00 2.57 H new ATOM 0 HH22 ARG A 10 3.156 1.530 3.887 1.00 2.57 H new ATOM 172 N ILE A 11 -1.967 -1.283 9.694 1.00 0.53 N ATOM 173 CA ILE A 11 -2.307 -1.251 11.109 1.00 0.60 C ATOM 174 C ILE A 11 -3.559 -2.079 11.361 1.00 0.59 C ATOM 175 O ILE A 11 -3.563 -2.935 12.237 1.00 0.63 O ATOM 176 CB ILE A 11 -2.463 0.212 11.601 1.00 0.80 C ATOM 177 CG1 ILE A 11 -1.217 0.651 12.384 1.00 0.76 C ATOM 178 CG2 ILE A 11 -3.703 0.467 12.478 1.00 1.21 C ATOM 179 CD1 ILE A 11 -0.208 1.369 11.490 1.00 1.02 C ATOM 0 H ILE A 11 -2.008 -0.362 9.257 1.00 0.53 H new ATOM 0 HA ILE A 11 -1.495 -1.695 11.685 1.00 0.60 H new ATOM 0 HB ILE A 11 -2.590 0.799 10.691 1.00 0.80 H new ATOM 0 HG12 ILE A 11 -1.514 1.311 13.199 1.00 0.76 H new ATOM 0 HG13 ILE A 11 -0.746 -0.222 12.836 1.00 0.76 H new ATOM 0 HG21 ILE A 11 -3.729 1.515 12.775 1.00 1.21 H new ATOM 0 HG22 ILE A 11 -4.604 0.227 11.913 1.00 1.21 H new ATOM 0 HG23 ILE A 11 -3.655 -0.161 13.368 1.00 1.21 H new ATOM 0 HD11 ILE A 11 0.658 1.663 12.082 1.00 1.02 H new ATOM 0 HD12 ILE A 11 0.109 0.700 10.690 1.00 1.02 H new ATOM 0 HD13 ILE A 11 -0.671 2.257 11.059 1.00 1.02 H new ATOM 191 N GLN A 12 -4.620 -1.811 10.602 1.00 0.65 N ATOM 192 CA GLN A 12 -5.894 -2.502 10.760 1.00 0.77 C ATOM 193 C GLN A 12 -5.696 -4.018 10.649 1.00 0.68 C ATOM 194 O GLN A 12 -6.313 -4.784 11.382 1.00 0.84 O ATOM 195 CB GLN A 12 -6.918 -1.962 9.748 1.00 0.92 C ATOM 196 CG GLN A 12 -8.307 -1.825 10.383 1.00 1.61 C ATOM 197 CD GLN A 12 -9.310 -1.224 9.403 1.00 1.95 C ATOM 198 OE1 GLN A 12 -10.254 -1.883 8.982 1.00 2.43 O ATOM 199 NE2 GLN A 12 -9.111 0.034 9.020 1.00 3.18 N ATOM 0 H GLN A 12 -4.619 -1.109 9.862 1.00 0.65 H new ATOM 0 HA GLN A 12 -6.294 -2.308 11.755 1.00 0.77 H new ATOM 0 HB2 GLN A 12 -6.588 -0.992 9.376 1.00 0.92 H new ATOM 0 HB3 GLN A 12 -6.972 -2.631 8.889 1.00 0.92 H new ATOM 0 HG2 GLN A 12 -8.657 -2.804 10.710 1.00 1.61 H new ATOM 0 HG3 GLN A 12 -8.242 -1.196 11.271 1.00 1.61 H new ATOM 0 HE21 GLN A 12 -8.317 0.559 9.386 1.00 3.18 H new ATOM 0 HE22 GLN A 12 -9.752 0.474 8.360 1.00 3.18 H new ATOM 208 N LEU A 13 -4.812 -4.442 9.742 1.00 0.52 N ATOM 209 CA LEU A 13 -4.363 -5.826 9.643 1.00 0.58 C ATOM 210 C LEU A 13 -3.483 -6.247 10.825 1.00 0.67 C ATOM 211 O LEU A 13 -3.586 -7.377 11.293 1.00 0.97 O ATOM 212 CB LEU A 13 -3.611 -6.009 8.321 1.00 0.56 C ATOM 213 CG LEU A 13 -4.513 -6.630 7.239 1.00 0.76 C ATOM 214 CD1 LEU A 13 -4.445 -5.875 5.914 1.00 1.77 C ATOM 215 CD2 LEU A 13 -4.137 -8.096 7.014 1.00 2.34 C ATOM 0 H LEU A 13 -4.386 -3.825 9.051 1.00 0.52 H new ATOM 0 HA LEU A 13 -5.242 -6.470 9.671 1.00 0.58 H new ATOM 0 HB2 LEU A 13 -3.239 -5.044 7.976 1.00 0.56 H new ATOM 0 HB3 LEU A 13 -2.742 -6.647 8.481 1.00 0.56 H new ATOM 0 HG LEU A 13 -5.538 -6.560 7.604 1.00 0.76 H new ATOM 0 HD11 LEU A 13 -5.100 -6.356 5.187 1.00 1.77 H new ATOM 0 HD12 LEU A 13 -4.766 -4.844 6.066 1.00 1.77 H new ATOM 0 HD13 LEU A 13 -3.421 -5.885 5.542 1.00 1.77 H new ATOM 0 HD21 LEU A 13 -4.782 -8.523 6.247 1.00 2.34 H new ATOM 0 HD22 LEU A 13 -3.098 -8.160 6.691 1.00 2.34 H new ATOM 0 HD23 LEU A 13 -4.263 -8.651 7.944 1.00 2.34 H new ATOM 227 N GLY A 14 -2.588 -5.367 11.273 1.00 0.53 N ATOM 228 CA GLY A 14 -1.673 -5.628 12.374 1.00 0.61 C ATOM 229 C GLY A 14 -0.361 -6.210 11.862 1.00 0.55 C ATOM 230 O GLY A 14 0.260 -7.029 12.536 1.00 0.67 O ATOM 0 H GLY A 14 -2.480 -4.436 10.870 1.00 0.53 H new ATOM 0 HA2 GLY A 14 -1.478 -4.704 12.918 1.00 0.61 H new ATOM 0 HA3 GLY A 14 -2.133 -6.321 13.078 1.00 0.61 H new ATOM 234 N LEU A 15 0.070 -5.783 10.671 1.00 0.45 N ATOM 235 CA LEU A 15 1.332 -6.199 10.072 1.00 0.47 C ATOM 236 C LEU A 15 2.197 -4.958 9.872 1.00 0.40 C ATOM 237 O LEU A 15 1.710 -3.835 9.990 1.00 0.44 O ATOM 238 CB LEU A 15 1.058 -6.921 8.746 1.00 0.54 C ATOM 239 CG LEU A 15 0.322 -8.262 8.967 1.00 0.78 C ATOM 240 CD1 LEU A 15 -0.819 -8.481 7.968 1.00 1.21 C ATOM 241 CD2 LEU A 15 1.278 -9.456 8.889 1.00 0.92 C ATOM 0 H LEU A 15 -0.458 -5.130 10.092 1.00 0.45 H new ATOM 0 HA LEU A 15 1.862 -6.896 10.721 1.00 0.47 H new ATOM 0 HB2 LEU A 15 0.459 -6.280 8.099 1.00 0.54 H new ATOM 0 HB3 LEU A 15 2.000 -7.104 8.230 1.00 0.54 H new ATOM 0 HG LEU A 15 -0.100 -8.197 9.970 1.00 0.78 H new ATOM 0 HD11 LEU A 15 -1.301 -9.438 8.170 1.00 1.21 H new ATOM 0 HD12 LEU A 15 -1.550 -7.679 8.069 1.00 1.21 H new ATOM 0 HD13 LEU A 15 -0.419 -8.483 6.954 1.00 1.21 H new ATOM 0 HD21 LEU A 15 0.721 -10.379 9.050 1.00 0.92 H new ATOM 0 HD22 LEU A 15 1.748 -9.482 7.906 1.00 0.92 H new ATOM 0 HD23 LEU A 15 2.046 -9.358 9.656 1.00 0.92 H new ATOM 253 N ASN A 16 3.483 -5.153 9.571 1.00 0.46 N ATOM 254 CA ASN A 16 4.422 -4.070 9.302 1.00 0.44 C ATOM 255 C ASN A 16 4.672 -3.937 7.798 1.00 0.39 C ATOM 256 O ASN A 16 4.209 -4.742 6.992 1.00 0.39 O ATOM 257 CB ASN A 16 5.740 -4.288 10.058 1.00 0.48 C ATOM 258 CG ASN A 16 6.590 -5.343 9.368 1.00 0.53 C ATOM 259 OD1 ASN A 16 7.428 -5.019 8.538 1.00 1.50 O ATOM 260 ND2 ASN A 16 6.331 -6.610 9.654 1.00 1.25 N ATOM 0 H ASN A 16 3.903 -6.080 9.507 1.00 0.46 H new ATOM 0 HA ASN A 16 3.981 -3.139 9.659 1.00 0.44 H new ATOM 0 HB2 ASN A 16 6.292 -3.350 10.114 1.00 0.48 H new ATOM 0 HB3 ASN A 16 5.530 -4.596 11.082 1.00 0.48 H new ATOM 0 HD21 ASN A 16 6.838 -7.355 9.176 1.00 1.25 H new ATOM 0 HD22 ASN A 16 5.625 -6.841 10.353 1.00 1.25 H new ATOM 267 N GLN A 17 5.425 -2.903 7.433 1.00 0.39 N ATOM 268 CA GLN A 17 5.793 -2.571 6.065 1.00 0.41 C ATOM 269 C GLN A 17 6.490 -3.733 5.355 1.00 0.39 C ATOM 270 O GLN A 17 6.056 -4.107 4.272 1.00 0.49 O ATOM 271 CB GLN A 17 6.643 -1.298 6.093 1.00 0.53 C ATOM 272 CG GLN A 17 5.757 -0.062 6.188 1.00 0.65 C ATOM 273 CD GLN A 17 6.436 1.177 6.752 1.00 1.23 C ATOM 274 OE1 GLN A 17 6.434 1.345 7.969 1.00 2.66 O ATOM 275 NE2 GLN A 17 6.880 2.104 5.914 1.00 0.85 N ATOM 0 H GLN A 17 5.810 -2.248 8.113 1.00 0.39 H new ATOM 0 HA GLN A 17 4.893 -2.386 5.478 1.00 0.41 H new ATOM 0 HB2 GLN A 17 7.325 -1.329 6.942 1.00 0.53 H new ATOM 0 HB3 GLN A 17 7.256 -1.244 5.193 1.00 0.53 H new ATOM 0 HG2 GLN A 17 5.378 0.172 5.193 1.00 0.65 H new ATOM 0 HG3 GLN A 17 4.894 -0.300 6.810 1.00 0.65 H new ATOM 0 HE21 GLN A 17 6.867 1.931 4.909 1.00 0.85 H new ATOM 0 HE22 GLN A 17 7.234 2.990 6.275 1.00 0.85 H new ATOM 284 N ALA A 18 7.536 -4.315 5.946 1.00 0.43 N ATOM 285 CA ALA A 18 8.258 -5.451 5.378 1.00 0.44 C ATOM 286 C ALA A 18 7.310 -6.624 5.110 1.00 0.40 C ATOM 287 O ALA A 18 7.293 -7.188 4.016 1.00 0.43 O ATOM 288 CB ALA A 18 9.402 -5.867 6.308 1.00 0.56 C ATOM 0 H ALA A 18 7.908 -4.005 6.844 1.00 0.43 H new ATOM 0 HA ALA A 18 8.685 -5.148 4.422 1.00 0.44 H new ATOM 0 HB1 ALA A 18 9.933 -6.714 5.875 1.00 0.56 H new ATOM 0 HB2 ALA A 18 10.091 -5.032 6.433 1.00 0.56 H new ATOM 0 HB3 ALA A 18 8.997 -6.151 7.279 1.00 0.56 H new ATOM 294 N GLU A 19 6.482 -6.954 6.105 1.00 0.43 N ATOM 295 CA GLU A 19 5.435 -7.956 5.957 1.00 0.49 C ATOM 296 C GLU A 19 4.575 -7.637 4.740 1.00 0.44 C ATOM 297 O GLU A 19 4.346 -8.458 3.854 1.00 0.48 O ATOM 298 CB GLU A 19 4.551 -7.993 7.208 1.00 0.60 C ATOM 299 CG GLU A 19 4.908 -9.193 8.090 1.00 0.52 C ATOM 300 CD GLU A 19 4.278 -10.483 7.562 1.00 1.69 C ATOM 301 OE1 GLU A 19 3.784 -10.463 6.408 1.00 3.18 O ATOM 302 OE2 GLU A 19 4.233 -11.445 8.355 1.00 2.58 O ATOM 0 H GLU A 19 6.522 -6.532 7.033 1.00 0.43 H new ATOM 0 HA GLU A 19 5.906 -8.930 5.824 1.00 0.49 H new ATOM 0 HB2 GLU A 19 4.675 -7.070 7.774 1.00 0.60 H new ATOM 0 HB3 GLU A 19 3.502 -8.049 6.916 1.00 0.60 H new ATOM 0 HG2 GLU A 19 5.991 -9.306 8.131 1.00 0.52 H new ATOM 0 HG3 GLU A 19 4.567 -9.011 9.109 1.00 0.52 H new ATOM 309 N LEU A 20 4.065 -6.413 4.693 1.00 0.38 N ATOM 310 CA LEU A 20 3.179 -6.041 3.615 1.00 0.43 C ATOM 311 C LEU A 20 3.914 -6.071 2.275 1.00 0.39 C ATOM 312 O LEU A 20 3.331 -6.457 1.273 1.00 0.42 O ATOM 313 CB LEU A 20 2.495 -4.717 3.942 1.00 0.51 C ATOM 314 CG LEU A 20 1.189 -4.572 3.143 1.00 0.87 C ATOM 315 CD1 LEU A 20 -0.051 -4.506 4.052 1.00 1.86 C ATOM 316 CD2 LEU A 20 1.243 -3.425 2.135 1.00 1.07 C ATOM 0 H LEU A 20 4.249 -5.679 5.377 1.00 0.38 H new ATOM 0 HA LEU A 20 2.378 -6.773 3.511 1.00 0.43 H new ATOM 0 HB2 LEU A 20 2.282 -4.665 5.010 1.00 0.51 H new ATOM 0 HB3 LEU A 20 3.164 -3.888 3.710 1.00 0.51 H new ATOM 0 HG LEU A 20 1.086 -5.484 2.555 1.00 0.87 H new ATOM 0 HD11 LEU A 20 -0.946 -4.404 3.439 1.00 1.86 H new ATOM 0 HD12 LEU A 20 -0.118 -5.420 4.643 1.00 1.86 H new ATOM 0 HD13 LEU A 20 0.032 -3.648 4.719 1.00 1.86 H new ATOM 0 HD21 LEU A 20 0.296 -3.367 1.598 1.00 1.07 H new ATOM 0 HD22 LEU A 20 1.420 -2.487 2.661 1.00 1.07 H new ATOM 0 HD23 LEU A 20 2.052 -3.602 1.426 1.00 1.07 H new ATOM 328 N ALA A 21 5.202 -5.734 2.260 1.00 0.42 N ATOM 329 CA ALA A 21 6.059 -5.850 1.092 1.00 0.44 C ATOM 330 C ALA A 21 6.128 -7.288 0.585 1.00 0.44 C ATOM 331 O ALA A 21 5.924 -7.513 -0.610 1.00 0.46 O ATOM 332 CB ALA A 21 7.450 -5.291 1.395 1.00 0.47 C ATOM 0 H ALA A 21 5.685 -5.365 3.079 1.00 0.42 H new ATOM 0 HA ALA A 21 5.622 -5.255 0.290 1.00 0.44 H new ATOM 0 HB1 ALA A 21 8.080 -5.385 0.511 1.00 0.47 H new ATOM 0 HB2 ALA A 21 7.367 -4.240 1.672 1.00 0.47 H new ATOM 0 HB3 ALA A 21 7.895 -5.849 2.219 1.00 0.47 H new ATOM 338 N GLN A 22 6.388 -8.261 1.469 1.00 0.45 N ATOM 339 CA GLN A 22 6.389 -9.656 1.030 1.00 0.47 C ATOM 340 C GLN A 22 4.997 -10.052 0.528 1.00 0.50 C ATOM 341 O GLN A 22 4.877 -10.765 -0.464 1.00 0.64 O ATOM 342 CB GLN A 22 6.941 -10.636 2.083 1.00 0.58 C ATOM 343 CG GLN A 22 6.159 -10.663 3.397 1.00 1.94 C ATOM 344 CD GLN A 22 6.420 -11.907 4.236 1.00 2.42 C ATOM 345 OE1 GLN A 22 7.452 -12.023 4.888 1.00 2.59 O ATOM 346 NE2 GLN A 22 5.480 -12.850 4.228 1.00 3.76 N ATOM 0 H GLN A 22 6.593 -8.114 2.457 1.00 0.45 H new ATOM 0 HA GLN A 22 7.089 -9.731 0.197 1.00 0.47 H new ATOM 0 HB2 GLN A 22 6.948 -11.640 1.658 1.00 0.58 H new ATOM 0 HB3 GLN A 22 7.977 -10.374 2.297 1.00 0.58 H new ATOM 0 HG2 GLN A 22 6.417 -9.780 3.982 1.00 1.94 H new ATOM 0 HG3 GLN A 22 5.093 -10.600 3.177 1.00 1.94 H new ATOM 0 HE21 GLN A 22 4.633 -12.721 3.674 1.00 3.76 H new ATOM 0 HE22 GLN A 22 5.607 -13.701 4.776 1.00 3.76 H new ATOM 355 N LYS A 23 3.941 -9.576 1.193 1.00 0.45 N ATOM 356 CA LYS A 23 2.569 -9.920 0.840 1.00 0.61 C ATOM 357 C LYS A 23 2.155 -9.286 -0.498 1.00 0.69 C ATOM 358 O LYS A 23 1.369 -9.865 -1.241 1.00 0.86 O ATOM 359 CB LYS A 23 1.648 -9.611 2.036 1.00 0.79 C ATOM 360 CG LYS A 23 0.536 -8.596 1.775 1.00 1.90 C ATOM 361 CD LYS A 23 -0.242 -8.157 3.028 1.00 2.58 C ATOM 362 CE LYS A 23 -0.467 -9.220 4.115 1.00 2.16 C ATOM 363 NZ LYS A 23 0.764 -9.552 4.880 1.00 2.79 N ATOM 0 H LYS A 23 4.017 -8.943 1.989 1.00 0.45 H new ATOM 0 HA LYS A 23 2.476 -10.990 0.653 1.00 0.61 H new ATOM 0 HB2 LYS A 23 1.192 -10.543 2.369 1.00 0.79 H new ATOM 0 HB3 LYS A 23 2.263 -9.245 2.858 1.00 0.79 H new ATOM 0 HG2 LYS A 23 0.971 -7.713 1.307 1.00 1.90 H new ATOM 0 HG3 LYS A 23 -0.166 -9.023 1.059 1.00 1.90 H new ATOM 0 HD2 LYS A 23 0.287 -7.317 3.479 1.00 2.58 H new ATOM 0 HD3 LYS A 23 -1.216 -7.786 2.710 1.00 2.58 H new ATOM 0 HE2 LYS A 23 -1.231 -8.866 4.807 1.00 2.16 H new ATOM 0 HE3 LYS A 23 -0.853 -10.127 3.651 1.00 2.16 H new ATOM 0 HZ1 LYS A 23 0.506 -9.834 5.847 1.00 2.79 H new ATOM 0 HZ2 LYS A 23 1.263 -10.335 4.412 1.00 2.79 H new ATOM 0 HZ3 LYS A 23 1.385 -8.719 4.917 1.00 2.79 H new ATOM 377 N VAL A 24 2.681 -8.097 -0.795 1.00 0.60 N ATOM 378 CA VAL A 24 2.537 -7.410 -2.071 1.00 0.68 C ATOM 379 C VAL A 24 3.390 -8.111 -3.133 1.00 0.72 C ATOM 380 O VAL A 24 3.004 -8.169 -4.292 1.00 0.90 O ATOM 381 CB VAL A 24 2.945 -5.937 -1.886 1.00 0.62 C ATOM 382 CG1 VAL A 24 3.096 -5.181 -3.210 1.00 0.64 C ATOM 383 CG2 VAL A 24 1.896 -5.182 -1.064 1.00 0.66 C ATOM 0 H VAL A 24 3.240 -7.569 -0.125 1.00 0.60 H new ATOM 0 HA VAL A 24 1.502 -7.441 -2.412 1.00 0.68 H new ATOM 0 HB VAL A 24 3.909 -5.971 -1.379 1.00 0.62 H new ATOM 0 HG11 VAL A 24 3.385 -4.149 -3.009 1.00 0.64 H new ATOM 0 HG12 VAL A 24 3.863 -5.661 -3.817 1.00 0.64 H new ATOM 0 HG13 VAL A 24 2.147 -5.194 -3.747 1.00 0.64 H new ATOM 0 HG21 VAL A 24 2.205 -4.143 -0.946 1.00 0.66 H new ATOM 0 HG22 VAL A 24 0.936 -5.219 -1.578 1.00 0.66 H new ATOM 0 HG23 VAL A 24 1.800 -5.646 -0.082 1.00 0.66 H new ATOM 393 N GLY A 25 4.567 -8.609 -2.758 1.00 0.60 N ATOM 394 CA GLY A 25 5.512 -9.183 -3.702 1.00 0.67 C ATOM 395 C GLY A 25 6.428 -8.093 -4.249 1.00 0.68 C ATOM 396 O GLY A 25 6.809 -8.120 -5.417 1.00 0.79 O ATOM 0 H GLY A 25 4.888 -8.624 -1.790 1.00 0.60 H new ATOM 0 HA2 GLY A 25 6.104 -9.956 -3.212 1.00 0.67 H new ATOM 0 HA3 GLY A 25 4.975 -9.663 -4.520 1.00 0.67 H new ATOM 400 N THR A 26 6.793 -7.135 -3.393 1.00 0.59 N ATOM 401 CA THR A 26 7.810 -6.137 -3.682 1.00 0.57 C ATOM 402 C THR A 26 8.727 -6.037 -2.462 1.00 0.55 C ATOM 403 O THR A 26 8.896 -7.005 -1.722 1.00 0.57 O ATOM 404 CB THR A 26 7.169 -4.797 -4.108 1.00 0.52 C ATOM 405 OG1 THR A 26 8.198 -3.920 -4.538 1.00 0.54 O ATOM 406 CG2 THR A 26 6.346 -4.142 -2.992 1.00 0.45 C ATOM 0 H THR A 26 6.380 -7.035 -2.466 1.00 0.59 H new ATOM 0 HA THR A 26 8.420 -6.429 -4.537 1.00 0.57 H new ATOM 0 HB THR A 26 6.470 -5.003 -4.919 1.00 0.52 H new ATOM 0 HG1 THR A 26 8.043 -3.667 -5.472 1.00 0.54 H new ATOM 0 HG21 THR A 26 5.923 -3.205 -3.354 1.00 0.45 H new ATOM 0 HG22 THR A 26 5.540 -4.812 -2.693 1.00 0.45 H new ATOM 0 HG23 THR A 26 6.989 -3.942 -2.135 1.00 0.45 H new ATOM 414 N THR A 27 9.318 -4.866 -2.252 1.00 0.58 N ATOM 415 CA THR A 27 10.249 -4.564 -1.185 1.00 0.61 C ATOM 416 C THR A 27 9.723 -3.357 -0.417 1.00 0.53 C ATOM 417 O THR A 27 9.100 -2.475 -1.010 1.00 0.51 O ATOM 418 CB THR A 27 11.623 -4.284 -1.809 1.00 0.71 C ATOM 419 OG1 THR A 27 11.485 -3.496 -2.975 1.00 0.75 O ATOM 420 CG2 THR A 27 12.317 -5.598 -2.175 1.00 0.89 C ATOM 0 H THR A 27 9.147 -4.063 -2.857 1.00 0.58 H new ATOM 0 HA THR A 27 10.350 -5.397 -0.489 1.00 0.61 H new ATOM 0 HB THR A 27 12.224 -3.745 -1.077 1.00 0.71 H new ATOM 0 HG1 THR A 27 12.370 -3.324 -3.360 1.00 0.75 H new ATOM 0 HG21 THR A 27 13.290 -5.385 -2.617 1.00 0.89 H new ATOM 0 HG22 THR A 27 12.450 -6.201 -1.277 1.00 0.89 H new ATOM 0 HG23 THR A 27 11.705 -6.145 -2.892 1.00 0.89 H new ATOM 428 N GLN A 28 9.976 -3.311 0.897 1.00 0.55 N ATOM 429 CA GLN A 28 9.576 -2.201 1.757 1.00 0.53 C ATOM 430 C GLN A 28 9.948 -0.863 1.128 1.00 0.49 C ATOM 431 O GLN A 28 9.194 0.090 1.263 1.00 0.45 O ATOM 432 CB GLN A 28 10.204 -2.348 3.147 1.00 0.64 C ATOM 433 CG GLN A 28 10.040 -1.078 3.996 1.00 0.73 C ATOM 434 CD GLN A 28 10.482 -1.319 5.432 1.00 0.93 C ATOM 435 OE1 GLN A 28 9.676 -1.315 6.354 1.00 2.28 O ATOM 436 NE2 GLN A 28 11.773 -1.558 5.630 1.00 2.02 N ATOM 0 H GLN A 28 10.469 -4.053 1.394 1.00 0.55 H new ATOM 0 HA GLN A 28 8.492 -2.226 1.867 1.00 0.53 H new ATOM 0 HB2 GLN A 28 9.744 -3.190 3.664 1.00 0.64 H new ATOM 0 HB3 GLN A 28 11.264 -2.578 3.042 1.00 0.64 H new ATOM 0 HG2 GLN A 28 10.627 -0.268 3.562 1.00 0.73 H new ATOM 0 HG3 GLN A 28 8.998 -0.759 3.982 1.00 0.73 H new ATOM 0 HE21 GLN A 28 12.419 -1.554 4.841 1.00 2.02 H new ATOM 0 HE22 GLN A 28 12.118 -1.745 6.571 1.00 2.02 H new ATOM 445 N GLN A 29 11.084 -0.794 0.435 1.00 0.58 N ATOM 446 CA GLN A 29 11.499 0.394 -0.290 1.00 0.64 C ATOM 447 C GLN A 29 10.354 0.974 -1.124 1.00 0.57 C ATOM 448 O GLN A 29 10.109 2.177 -1.074 1.00 0.56 O ATOM 449 CB GLN A 29 12.727 0.070 -1.159 1.00 0.82 C ATOM 450 CG GLN A 29 13.857 1.075 -0.913 1.00 1.63 C ATOM 451 CD GLN A 29 14.353 1.004 0.530 1.00 2.97 C ATOM 452 OE1 GLN A 29 14.886 -0.014 0.955 1.00 3.86 O ATOM 453 NE2 GLN A 29 14.147 2.067 1.305 1.00 3.89 N ATOM 0 H GLN A 29 11.743 -1.569 0.364 1.00 0.58 H new ATOM 0 HA GLN A 29 11.778 1.162 0.432 1.00 0.64 H new ATOM 0 HB2 GLN A 29 13.078 -0.938 -0.937 1.00 0.82 H new ATOM 0 HB3 GLN A 29 12.446 0.085 -2.212 1.00 0.82 H new ATOM 0 HG2 GLN A 29 14.683 0.872 -1.595 1.00 1.63 H new ATOM 0 HG3 GLN A 29 13.505 2.083 -1.130 1.00 1.63 H new ATOM 0 HE21 GLN A 29 13.700 2.900 0.921 1.00 3.89 H new ATOM 0 HE22 GLN A 29 14.436 2.049 2.283 1.00 3.89 H new ATOM 462 N SER A 30 9.633 0.124 -1.862 1.00 0.56 N ATOM 463 CA SER A 30 8.497 0.542 -2.664 1.00 0.57 C ATOM 464 C SER A 30 7.392 1.144 -1.796 1.00 0.48 C ATOM 465 O SER A 30 6.766 2.137 -2.164 1.00 0.52 O ATOM 466 CB SER A 30 7.955 -0.650 -3.450 1.00 0.72 C ATOM 467 OG SER A 30 8.965 -1.269 -4.215 1.00 0.97 O ATOM 0 H SER A 30 9.828 -0.876 -1.915 1.00 0.56 H new ATOM 0 HA SER A 30 8.835 1.313 -3.356 1.00 0.57 H new ATOM 0 HB2 SER A 30 7.524 -1.376 -2.760 1.00 0.72 H new ATOM 0 HB3 SER A 30 7.151 -0.318 -4.107 1.00 0.72 H new ATOM 0 HG SER A 30 8.730 -2.208 -4.368 1.00 0.97 H new ATOM 473 N ILE A 31 7.131 0.536 -0.642 1.00 0.47 N ATOM 474 CA ILE A 31 6.163 1.045 0.291 1.00 0.51 C ATOM 475 C ILE A 31 6.635 2.391 0.831 1.00 0.49 C ATOM 476 O ILE A 31 5.919 3.363 0.674 1.00 0.62 O ATOM 477 CB ILE A 31 5.922 -0.004 1.376 1.00 0.59 C ATOM 478 CG1 ILE A 31 5.153 -1.212 0.823 1.00 0.97 C ATOM 479 CG2 ILE A 31 5.081 0.596 2.492 1.00 0.90 C ATOM 480 CD1 ILE A 31 5.869 -2.057 -0.225 1.00 0.86 C ATOM 0 H ILE A 31 7.591 -0.322 -0.339 1.00 0.47 H new ATOM 0 HA ILE A 31 5.203 1.229 -0.192 1.00 0.51 H new ATOM 0 HB ILE A 31 6.898 -0.324 1.742 1.00 0.59 H new ATOM 0 HG12 ILE A 31 4.888 -1.859 1.659 1.00 0.97 H new ATOM 0 HG13 ILE A 31 4.219 -0.852 0.390 1.00 0.97 H new ATOM 0 HG21 ILE A 31 4.911 -0.155 3.264 1.00 0.90 H new ATOM 0 HG22 ILE A 31 5.605 1.449 2.924 1.00 0.90 H new ATOM 0 HG23 ILE A 31 4.123 0.925 2.089 1.00 0.90 H new ATOM 0 HD11 ILE A 31 5.222 -2.878 -0.535 1.00 0.86 H new ATOM 0 HD12 ILE A 31 6.109 -1.438 -1.089 1.00 0.86 H new ATOM 0 HD13 ILE A 31 6.789 -2.460 0.199 1.00 0.86 H new ATOM 492 N GLU A 32 7.808 2.468 1.459 1.00 0.46 N ATOM 493 CA GLU A 32 8.340 3.700 2.035 1.00 0.52 C ATOM 494 C GLU A 32 8.349 4.833 1.005 1.00 0.66 C ATOM 495 O GLU A 32 7.850 5.932 1.271 1.00 0.80 O ATOM 496 CB GLU A 32 9.734 3.438 2.617 1.00 0.60 C ATOM 497 CG GLU A 32 10.390 4.731 3.124 1.00 0.78 C ATOM 498 CD GLU A 32 11.436 4.443 4.192 1.00 1.76 C ATOM 499 OE1 GLU A 32 12.231 3.506 3.962 1.00 2.79 O ATOM 500 OE2 GLU A 32 11.405 5.154 5.218 1.00 2.54 O ATOM 0 H GLU A 32 8.423 1.664 1.583 1.00 0.46 H new ATOM 0 HA GLU A 32 7.689 4.024 2.847 1.00 0.52 H new ATOM 0 HB2 GLU A 32 9.658 2.723 3.436 1.00 0.60 H new ATOM 0 HB3 GLU A 32 10.367 2.983 1.855 1.00 0.60 H new ATOM 0 HG2 GLU A 32 10.855 5.256 2.290 1.00 0.78 H new ATOM 0 HG3 GLU A 32 9.626 5.393 3.531 1.00 0.78 H new ATOM 507 N GLN A 33 8.888 4.566 -0.190 1.00 0.68 N ATOM 508 CA GLN A 33 8.873 5.571 -1.235 1.00 0.82 C ATOM 509 C GLN A 33 7.427 6.001 -1.483 1.00 0.83 C ATOM 510 O GLN A 33 7.150 7.184 -1.392 1.00 1.01 O ATOM 511 CB GLN A 33 9.633 5.143 -2.498 1.00 0.96 C ATOM 512 CG GLN A 33 8.881 4.125 -3.342 1.00 1.65 C ATOM 513 CD GLN A 33 9.688 3.552 -4.499 1.00 2.05 C ATOM 514 OE1 GLN A 33 10.869 3.251 -4.370 1.00 3.06 O ATOM 515 NE2 GLN A 33 9.034 3.354 -5.640 1.00 2.47 N ATOM 0 H GLN A 33 9.328 3.682 -0.445 1.00 0.68 H new ATOM 0 HA GLN A 33 9.431 6.446 -0.900 1.00 0.82 H new ATOM 0 HB2 GLN A 33 9.840 6.025 -3.105 1.00 0.96 H new ATOM 0 HB3 GLN A 33 10.596 4.723 -2.208 1.00 0.96 H new ATOM 0 HG2 GLN A 33 8.557 3.306 -2.700 1.00 1.65 H new ATOM 0 HG3 GLN A 33 7.981 4.594 -3.739 1.00 1.65 H new ATOM 0 HE21 GLN A 33 8.051 3.615 -5.716 1.00 2.47 H new ATOM 0 HE22 GLN A 33 9.515 2.941 -6.439 1.00 2.47 H new ATOM 524 N LEU A 34 6.503 5.064 -1.722 1.00 0.78 N ATOM 525 CA LEU A 34 5.089 5.355 -1.976 1.00 0.84 C ATOM 526 C LEU A 34 4.446 6.176 -0.853 1.00 0.86 C ATOM 527 O LEU A 34 3.813 7.203 -1.115 1.00 0.99 O ATOM 528 CB LEU A 34 4.328 4.046 -2.209 1.00 0.85 C ATOM 529 CG LEU A 34 2.814 4.229 -2.392 1.00 0.96 C ATOM 530 CD1 LEU A 34 2.529 5.101 -3.612 1.00 1.13 C ATOM 531 CD2 LEU A 34 2.143 2.870 -2.585 1.00 1.30 C ATOM 0 H LEU A 34 6.720 4.068 -1.745 1.00 0.78 H new ATOM 0 HA LEU A 34 5.031 5.971 -2.874 1.00 0.84 H new ATOM 0 HB2 LEU A 34 4.734 3.554 -3.093 1.00 0.85 H new ATOM 0 HB3 LEU A 34 4.504 3.380 -1.364 1.00 0.85 H new ATOM 0 HG LEU A 34 2.416 4.713 -1.500 1.00 0.96 H new ATOM 0 HD11 LEU A 34 1.452 5.222 -3.729 1.00 1.13 H new ATOM 0 HD12 LEU A 34 2.991 6.079 -3.476 1.00 1.13 H new ATOM 0 HD13 LEU A 34 2.940 4.626 -4.503 1.00 1.13 H new ATOM 0 HD21 LEU A 34 1.070 3.009 -2.714 1.00 1.30 H new ATOM 0 HD22 LEU A 34 2.555 2.383 -3.469 1.00 1.30 H new ATOM 0 HD23 LEU A 34 2.325 2.247 -1.710 1.00 1.30 H new ATOM 543 N GLU A 35 4.700 5.780 0.397 1.00 0.78 N ATOM 544 CA GLU A 35 4.300 6.473 1.603 1.00 0.81 C ATOM 545 C GLU A 35 4.701 7.948 1.512 1.00 0.85 C ATOM 546 O GLU A 35 3.815 8.806 1.510 1.00 1.00 O ATOM 547 CB GLU A 35 4.884 5.797 2.859 1.00 0.85 C ATOM 548 CG GLU A 35 4.173 4.500 3.278 1.00 1.02 C ATOM 549 CD GLU A 35 4.460 4.151 4.742 1.00 1.88 C ATOM 550 OE1 GLU A 35 5.524 4.567 5.244 1.00 3.26 O ATOM 551 OE2 GLU A 35 3.619 3.435 5.337 1.00 2.33 O ATOM 0 H GLU A 35 5.217 4.923 0.594 1.00 0.78 H new ATOM 0 HA GLU A 35 3.215 6.419 1.695 1.00 0.81 H new ATOM 0 HB2 GLU A 35 5.937 5.577 2.681 1.00 0.85 H new ATOM 0 HB3 GLU A 35 4.842 6.503 3.688 1.00 0.85 H new ATOM 0 HG2 GLU A 35 3.098 4.610 3.133 1.00 1.02 H new ATOM 0 HG3 GLU A 35 4.499 3.681 2.637 1.00 1.02 H new ATOM 558 N ASN A 36 5.984 8.271 1.366 1.00 0.89 N ATOM 559 CA ASN A 36 6.369 9.677 1.206 1.00 0.96 C ATOM 560 C ASN A 36 6.282 10.163 -0.245 1.00 1.17 C ATOM 561 O ASN A 36 6.746 11.256 -0.561 1.00 1.34 O ATOM 562 CB ASN A 36 7.745 9.921 1.822 1.00 1.36 C ATOM 563 CG ASN A 36 8.893 9.877 0.817 1.00 1.45 C ATOM 564 OD1 ASN A 36 9.769 10.733 0.841 1.00 2.89 O ATOM 565 ND2 ASN A 36 8.892 8.919 -0.104 1.00 1.79 N ATOM 0 H ASN A 36 6.756 7.604 1.355 1.00 0.89 H new ATOM 0 HA ASN A 36 5.641 10.280 1.749 1.00 0.96 H new ATOM 0 HB2 ASN A 36 7.744 10.894 2.314 1.00 1.36 H new ATOM 0 HB3 ASN A 36 7.923 9.173 2.595 1.00 1.36 H new ATOM 0 HD21 ASN A 36 9.630 8.887 -0.808 1.00 1.79 H new ATOM 0 HD22 ASN A 36 8.154 8.215 -0.107 1.00 1.79 H new ATOM 572 N GLY A 37 5.703 9.351 -1.125 1.00 1.36 N ATOM 573 CA GLY A 37 5.828 9.484 -2.571 1.00 2.21 C ATOM 574 C GLY A 37 4.565 10.078 -3.141 1.00 0.70 C ATOM 575 O GLY A 37 4.600 10.779 -4.148 1.00 1.05 O ATOM 0 H GLY A 37 5.120 8.563 -0.844 1.00 1.36 H new ATOM 0 HA2 GLY A 37 6.681 10.118 -2.815 1.00 2.21 H new ATOM 0 HA3 GLY A 37 6.017 8.509 -3.020 1.00 2.21 H new ATOM 579 N LYS A 38 3.446 9.806 -2.468 1.00 2.37 N ATOM 580 CA LYS A 38 2.158 10.377 -2.818 1.00 4.53 C ATOM 581 C LYS A 38 1.882 10.167 -4.309 1.00 4.43 C ATOM 582 O LYS A 38 1.405 11.053 -5.013 1.00 5.63 O ATOM 583 CB LYS A 38 2.053 11.839 -2.330 1.00 6.27 C ATOM 584 CG LYS A 38 2.732 12.096 -0.966 1.00 6.51 C ATOM 585 CD LYS A 38 4.127 12.723 -1.087 1.00 6.67 C ATOM 586 CE LYS A 38 4.116 14.255 -1.135 1.00 7.77 C ATOM 587 NZ LYS A 38 4.575 14.835 0.146 1.00 8.79 N ATOM 0 H LYS A 38 3.414 9.180 -1.663 1.00 2.37 H new ATOM 0 HA LYS A 38 1.357 9.855 -2.295 1.00 4.53 H new ATOM 0 HB2 LYS A 38 2.502 12.494 -3.077 1.00 6.27 H new ATOM 0 HB3 LYS A 38 1.000 12.112 -2.258 1.00 6.27 H new ATOM 0 HG2 LYS A 38 2.097 12.753 -0.371 1.00 6.51 H new ATOM 0 HG3 LYS A 38 2.811 11.153 -0.425 1.00 6.51 H new ATOM 0 HD2 LYS A 38 4.735 12.400 -0.242 1.00 6.67 H new ATOM 0 HD3 LYS A 38 4.608 12.344 -1.989 1.00 6.67 H new ATOM 0 HE2 LYS A 38 4.759 14.600 -1.944 1.00 7.77 H new ATOM 0 HE3 LYS A 38 3.108 14.607 -1.356 1.00 7.77 H new ATOM 0 HZ1 LYS A 38 4.557 15.873 0.083 1.00 8.79 H new ATOM 0 HZ2 LYS A 38 3.946 14.523 0.913 1.00 8.79 H new ATOM 0 HZ3 LYS A 38 5.545 14.517 0.343 1.00 8.79 H new ATOM 601 N THR A 39 2.113 8.929 -4.749 1.00 3.19 N ATOM 602 CA THR A 39 1.850 8.499 -6.106 1.00 3.01 C ATOM 603 C THR A 39 0.367 8.183 -6.291 1.00 3.04 C ATOM 604 O THR A 39 -0.265 7.549 -5.451 1.00 3.08 O ATOM 605 CB THR A 39 2.745 7.301 -6.433 1.00 2.48 C ATOM 606 OG1 THR A 39 4.090 7.724 -6.425 1.00 2.84 O ATOM 607 CG2 THR A 39 2.424 6.661 -7.783 1.00 2.18 C ATOM 0 H THR A 39 2.494 8.192 -4.156 1.00 3.19 H new ATOM 0 HA THR A 39 2.087 9.302 -6.804 1.00 3.01 H new ATOM 0 HB THR A 39 2.563 6.541 -5.673 1.00 2.48 H new ATOM 0 HG1 THR A 39 4.673 6.964 -6.632 1.00 2.84 H new ATOM 0 HG21 THR A 39 3.094 5.818 -7.954 1.00 2.18 H new ATOM 0 HG22 THR A 39 1.392 6.310 -7.783 1.00 2.18 H new ATOM 0 HG23 THR A 39 2.557 7.397 -8.576 1.00 2.18 H new ATOM 615 N LYS A 40 -0.146 8.605 -7.453 1.00 3.17 N ATOM 616 CA LYS A 40 -1.491 8.329 -7.922 1.00 3.23 C ATOM 617 C LYS A 40 -1.644 6.853 -8.298 1.00 2.66 C ATOM 618 O LYS A 40 -2.580 6.219 -7.827 1.00 2.72 O ATOM 619 CB LYS A 40 -1.873 9.273 -9.078 1.00 3.63 C ATOM 620 CG LYS A 40 -0.799 9.396 -10.179 1.00 3.34 C ATOM 621 CD LYS A 40 -1.364 9.740 -11.567 1.00 4.21 C ATOM 622 CE LYS A 40 -1.317 11.234 -11.910 1.00 4.48 C ATOM 623 NZ LYS A 40 -2.165 12.052 -11.021 1.00 5.88 N ATOM 0 H LYS A 40 0.393 9.169 -8.111 1.00 3.17 H new ATOM 0 HA LYS A 40 -2.191 8.524 -7.109 1.00 3.23 H new ATOM 0 HB2 LYS A 40 -2.800 8.919 -9.529 1.00 3.63 H new ATOM 0 HB3 LYS A 40 -2.074 10.264 -8.671 1.00 3.63 H new ATOM 0 HG2 LYS A 40 -0.082 10.164 -9.889 1.00 3.34 H new ATOM 0 HG3 LYS A 40 -0.250 8.456 -10.244 1.00 3.34 H new ATOM 0 HD2 LYS A 40 -0.805 9.187 -12.322 1.00 4.21 H new ATOM 0 HD3 LYS A 40 -2.398 9.398 -11.622 1.00 4.21 H new ATOM 0 HE2 LYS A 40 -0.287 11.585 -11.846 1.00 4.48 H new ATOM 0 HE3 LYS A 40 -1.638 11.375 -12.942 1.00 4.48 H new ATOM 0 HZ1 LYS A 40 -2.095 13.052 -11.298 1.00 5.88 H new ATOM 0 HZ2 LYS A 40 -3.154 11.739 -11.100 1.00 5.88 H new ATOM 0 HZ3 LYS A 40 -1.845 11.942 -10.038 1.00 5.88 H new ATOM 637 N ARG A 41 -0.741 6.287 -9.103 1.00 2.25 N ATOM 638 CA ARG A 41 -0.834 4.909 -9.567 1.00 1.75 C ATOM 639 C ARG A 41 0.555 4.259 -9.522 1.00 1.43 C ATOM 640 O ARG A 41 1.328 4.436 -10.461 1.00 1.51 O ATOM 641 CB ARG A 41 -1.458 4.876 -10.974 1.00 1.76 C ATOM 642 CG ARG A 41 -2.047 3.483 -11.253 1.00 1.61 C ATOM 643 CD ARG A 41 -3.028 3.485 -12.435 1.00 2.06 C ATOM 644 NE ARG A 41 -2.343 3.474 -13.736 1.00 2.05 N ATOM 645 CZ ARG A 41 -1.721 2.405 -14.260 1.00 3.10 C ATOM 646 NH1 ARG A 41 -1.658 1.266 -13.563 1.00 4.35 N ATOM 647 NH2 ARG A 41 -1.168 2.479 -15.476 1.00 3.91 N ATOM 0 H ARG A 41 0.081 6.781 -9.452 1.00 2.25 H new ATOM 0 HA ARG A 41 -1.486 4.330 -8.913 1.00 1.75 H new ATOM 0 HB2 ARG A 41 -2.238 5.633 -11.053 1.00 1.76 H new ATOM 0 HB3 ARG A 41 -0.703 5.118 -11.722 1.00 1.76 H new ATOM 0 HG2 ARG A 41 -1.236 2.784 -11.459 1.00 1.61 H new ATOM 0 HG3 ARG A 41 -2.559 3.123 -10.361 1.00 1.61 H new ATOM 0 HD2 ARG A 41 -3.679 2.614 -12.364 1.00 2.06 H new ATOM 0 HD3 ARG A 41 -3.666 4.366 -12.372 1.00 2.06 H new ATOM 0 HE ARG A 41 -2.340 4.338 -14.278 1.00 2.05 H new ATOM 0 HH11 ARG A 41 -2.081 1.211 -12.637 1.00 4.35 H new ATOM 0 HH12 ARG A 41 -1.187 0.452 -13.958 1.00 4.35 H new ATOM 0 HH21 ARG A 41 -1.218 3.348 -16.007 1.00 3.91 H new ATOM 0 HH22 ARG A 41 -0.696 1.666 -15.872 1.00 3.91 H new ATOM 661 N PRO A 42 0.907 3.553 -8.436 1.00 1.22 N ATOM 662 CA PRO A 42 2.156 2.821 -8.339 1.00 1.13 C ATOM 663 C PRO A 42 2.139 1.592 -9.247 1.00 0.92 C ATOM 664 O PRO A 42 1.121 1.234 -9.838 1.00 0.77 O ATOM 665 CB PRO A 42 2.303 2.413 -6.870 1.00 1.09 C ATOM 666 CG PRO A 42 0.879 2.434 -6.323 1.00 1.06 C ATOM 667 CD PRO A 42 0.095 3.362 -7.252 1.00 1.23 C ATOM 0 HA PRO A 42 2.997 3.435 -8.662 1.00 1.13 H new ATOM 0 HB2 PRO A 42 2.750 1.423 -6.776 1.00 1.09 H new ATOM 0 HB3 PRO A 42 2.947 3.106 -6.328 1.00 1.09 H new ATOM 0 HG2 PRO A 42 0.448 1.433 -6.314 1.00 1.06 H new ATOM 0 HG3 PRO A 42 0.859 2.799 -5.296 1.00 1.06 H new ATOM 0 HD2 PRO A 42 -0.869 2.925 -7.511 1.00 1.23 H new ATOM 0 HD3 PRO A 42 -0.108 4.316 -6.765 1.00 1.23 H new ATOM 675 N ARG A 43 3.285 0.917 -9.329 1.00 1.14 N ATOM 676 CA ARG A 43 3.431 -0.288 -10.125 1.00 1.19 C ATOM 677 C ARG A 43 2.710 -1.454 -9.458 1.00 0.93 C ATOM 678 O ARG A 43 2.103 -2.287 -10.125 1.00 0.97 O ATOM 679 CB ARG A 43 4.925 -0.594 -10.298 1.00 1.68 C ATOM 680 CG ARG A 43 5.143 -1.679 -11.363 1.00 1.70 C ATOM 681 CD ARG A 43 6.137 -2.750 -10.900 1.00 2.93 C ATOM 682 NE ARG A 43 6.055 -3.927 -11.780 1.00 3.41 N ATOM 683 CZ ARG A 43 6.991 -4.878 -11.928 1.00 4.40 C ATOM 684 NH1 ARG A 43 8.151 -4.791 -11.269 1.00 5.15 N ATOM 685 NH2 ARG A 43 6.755 -5.916 -12.738 1.00 5.30 N ATOM 0 H ARG A 43 4.137 1.196 -8.842 1.00 1.14 H new ATOM 0 HA ARG A 43 2.981 -0.137 -11.106 1.00 1.19 H new ATOM 0 HB2 ARG A 43 5.455 0.314 -10.585 1.00 1.68 H new ATOM 0 HB3 ARG A 43 5.345 -0.922 -9.347 1.00 1.68 H new ATOM 0 HG2 ARG A 43 4.189 -2.149 -11.601 1.00 1.70 H new ATOM 0 HG3 ARG A 43 5.509 -1.218 -12.280 1.00 1.70 H new ATOM 0 HD2 ARG A 43 7.150 -2.347 -10.911 1.00 2.93 H new ATOM 0 HD3 ARG A 43 5.920 -3.039 -9.872 1.00 2.93 H new ATOM 0 HE ARG A 43 5.203 -4.030 -12.332 1.00 3.41 H new ATOM 0 HH11 ARG A 43 8.328 -4.000 -10.650 1.00 5.15 H new ATOM 0 HH12 ARG A 43 8.859 -5.516 -11.385 1.00 5.15 H new ATOM 0 HH21 ARG A 43 5.869 -5.981 -13.238 1.00 5.30 H new ATOM 0 HH22 ARG A 43 7.462 -6.642 -12.855 1.00 5.30 H new ATOM 699 N PHE A 44 2.773 -1.503 -8.130 1.00 0.82 N ATOM 700 CA PHE A 44 2.184 -2.564 -7.333 1.00 0.60 C ATOM 701 C PHE A 44 0.813 -2.116 -6.841 1.00 0.44 C ATOM 702 O PHE A 44 0.367 -2.548 -5.786 1.00 0.43 O ATOM 703 CB PHE A 44 3.141 -2.930 -6.189 1.00 0.67 C ATOM 704 CG PHE A 44 3.651 -1.744 -5.400 1.00 0.77 C ATOM 705 CD1 PHE A 44 4.719 -0.977 -5.896 1.00 1.47 C ATOM 706 CD2 PHE A 44 2.986 -1.346 -4.230 1.00 2.31 C ATOM 707 CE1 PHE A 44 5.033 0.249 -5.290 1.00 1.43 C ATOM 708 CE2 PHE A 44 3.417 -0.210 -3.530 1.00 2.47 C ATOM 709 CZ PHE A 44 4.437 0.591 -4.065 1.00 1.11 C ATOM 0 H PHE A 44 3.244 -0.791 -7.572 1.00 0.82 H new ATOM 0 HA PHE A 44 2.036 -3.465 -7.928 1.00 0.60 H new ATOM 0 HB2 PHE A 44 2.631 -3.612 -5.509 1.00 0.67 H new ATOM 0 HB3 PHE A 44 3.993 -3.470 -6.602 1.00 0.67 H new ATOM 0 HD1 PHE A 44 5.295 -1.329 -6.739 1.00 1.47 H new ATOM 0 HD2 PHE A 44 2.142 -1.915 -3.869 1.00 2.31 H new ATOM 0 HE1 PHE A 44 5.729 0.926 -5.763 1.00 1.43 H new ATOM 0 HE2 PHE A 44 2.966 0.047 -2.583 1.00 2.47 H new ATOM 0 HZ PHE A 44 4.765 1.472 -3.534 1.00 1.11 H new ATOM 719 N LEU A 45 0.124 -1.262 -7.605 1.00 0.44 N ATOM 720 CA LEU A 45 -1.241 -0.889 -7.275 1.00 0.50 C ATOM 721 C LEU A 45 -2.159 -2.118 -7.189 1.00 0.50 C ATOM 722 O LEU A 45 -2.849 -2.266 -6.181 1.00 0.58 O ATOM 723 CB LEU A 45 -1.750 0.192 -8.246 1.00 0.68 C ATOM 724 CG LEU A 45 -2.822 1.149 -7.711 1.00 0.95 C ATOM 725 CD1 LEU A 45 -4.202 0.560 -7.915 1.00 2.81 C ATOM 726 CD2 LEU A 45 -2.686 1.501 -6.233 1.00 1.62 C ATOM 0 H LEU A 45 0.492 -0.823 -8.449 1.00 0.44 H new ATOM 0 HA LEU A 45 -1.255 -0.448 -6.278 1.00 0.50 H new ATOM 0 HB2 LEU A 45 -0.896 0.786 -8.572 1.00 0.68 H new ATOM 0 HB3 LEU A 45 -2.149 -0.305 -9.130 1.00 0.68 H new ATOM 0 HG LEU A 45 -2.678 2.067 -8.281 1.00 0.95 H new ATOM 0 HD11 LEU A 45 -4.953 1.250 -7.530 1.00 2.81 H new ATOM 0 HD12 LEU A 45 -4.373 0.394 -8.979 1.00 2.81 H new ATOM 0 HD13 LEU A 45 -4.275 -0.389 -7.383 1.00 2.81 H new ATOM 0 HD21 LEU A 45 -3.487 2.182 -5.946 1.00 1.62 H new ATOM 0 HD22 LEU A 45 -2.751 0.592 -5.635 1.00 1.62 H new ATOM 0 HD23 LEU A 45 -1.723 1.981 -6.060 1.00 1.62 H new ATOM 738 N PRO A 46 -2.183 -3.017 -8.194 1.00 0.58 N ATOM 739 CA PRO A 46 -3.047 -4.182 -8.130 1.00 0.69 C ATOM 740 C PRO A 46 -2.581 -5.102 -7.007 1.00 0.56 C ATOM 741 O PRO A 46 -3.387 -5.574 -6.213 1.00 0.59 O ATOM 742 CB PRO A 46 -2.981 -4.859 -9.500 1.00 0.91 C ATOM 743 CG PRO A 46 -1.712 -4.324 -10.161 1.00 0.91 C ATOM 744 CD PRO A 46 -1.325 -3.072 -9.374 1.00 0.70 C ATOM 0 HA PRO A 46 -4.080 -3.915 -7.908 1.00 0.69 H new ATOM 0 HB2 PRO A 46 -2.944 -5.944 -9.400 1.00 0.91 H new ATOM 0 HB3 PRO A 46 -3.863 -4.624 -10.096 1.00 0.91 H new ATOM 0 HG2 PRO A 46 -0.914 -5.066 -10.132 1.00 0.91 H new ATOM 0 HG3 PRO A 46 -1.888 -4.087 -11.210 1.00 0.91 H new ATOM 0 HD2 PRO A 46 -0.275 -3.110 -9.084 1.00 0.70 H new ATOM 0 HD3 PRO A 46 -1.455 -2.179 -9.985 1.00 0.70 H new ATOM 752 N GLU A 47 -1.270 -5.324 -6.913 1.00 0.47 N ATOM 753 CA GLU A 47 -0.691 -6.181 -5.898 1.00 0.38 C ATOM 754 C GLU A 47 -1.073 -5.695 -4.502 1.00 0.32 C ATOM 755 O GLU A 47 -1.453 -6.489 -3.652 1.00 0.39 O ATOM 756 CB GLU A 47 0.828 -6.216 -6.064 1.00 0.40 C ATOM 757 CG GLU A 47 1.302 -6.582 -7.477 1.00 0.72 C ATOM 758 CD GLU A 47 0.699 -7.887 -7.981 1.00 1.57 C ATOM 759 OE1 GLU A 47 0.581 -8.821 -7.161 1.00 3.03 O ATOM 760 OE2 GLU A 47 0.360 -7.910 -9.183 1.00 2.57 O ATOM 0 H GLU A 47 -0.584 -4.910 -7.544 1.00 0.47 H new ATOM 0 HA GLU A 47 -1.083 -7.191 -6.018 1.00 0.38 H new ATOM 0 HB2 GLU A 47 1.233 -5.239 -5.799 1.00 0.40 H new ATOM 0 HB3 GLU A 47 1.242 -6.935 -5.357 1.00 0.40 H new ATOM 0 HG2 GLU A 47 1.040 -5.777 -8.163 1.00 0.72 H new ATOM 0 HG3 GLU A 47 2.389 -6.663 -7.481 1.00 0.72 H new ATOM 767 N LEU A 48 -0.992 -4.385 -4.266 1.00 0.36 N ATOM 768 CA LEU A 48 -1.394 -3.767 -3.016 1.00 0.54 C ATOM 769 C LEU A 48 -2.903 -3.898 -2.828 1.00 0.67 C ATOM 770 O LEU A 48 -3.349 -4.231 -1.735 1.00 0.76 O ATOM 771 CB LEU A 48 -0.884 -2.322 -2.963 1.00 0.66 C ATOM 772 CG LEU A 48 -1.100 -1.612 -1.620 1.00 0.95 C ATOM 773 CD1 LEU A 48 -0.227 -2.210 -0.519 1.00 1.52 C ATOM 774 CD2 LEU A 48 -0.756 -0.126 -1.738 1.00 1.60 C ATOM 0 H LEU A 48 -0.639 -3.719 -4.953 1.00 0.36 H new ATOM 0 HA LEU A 48 -0.939 -4.284 -2.171 1.00 0.54 H new ATOM 0 HB2 LEU A 48 0.182 -2.319 -3.192 1.00 0.66 H new ATOM 0 HB3 LEU A 48 -1.380 -1.748 -3.745 1.00 0.66 H new ATOM 0 HG LEU A 48 -2.151 -1.743 -1.361 1.00 0.95 H new ATOM 0 HD11 LEU A 48 -0.408 -1.681 0.417 1.00 1.52 H new ATOM 0 HD12 LEU A 48 -0.472 -3.265 -0.393 1.00 1.52 H new ATOM 0 HD13 LEU A 48 0.823 -2.112 -0.794 1.00 1.52 H new ATOM 0 HD21 LEU A 48 -0.915 0.362 -0.776 1.00 1.60 H new ATOM 0 HD22 LEU A 48 0.288 -0.016 -2.032 1.00 1.60 H new ATOM 0 HD23 LEU A 48 -1.395 0.337 -2.490 1.00 1.60 H new ATOM 786 N ALA A 49 -3.691 -3.663 -3.879 1.00 0.76 N ATOM 787 CA ALA A 49 -5.140 -3.813 -3.825 1.00 0.97 C ATOM 788 C ALA A 49 -5.520 -5.216 -3.358 1.00 0.96 C ATOM 789 O ALA A 49 -6.299 -5.359 -2.420 1.00 1.07 O ATOM 790 CB ALA A 49 -5.762 -3.456 -5.178 1.00 1.06 C ATOM 0 H ALA A 49 -3.340 -3.364 -4.789 1.00 0.76 H new ATOM 0 HA ALA A 49 -5.545 -3.117 -3.091 1.00 0.97 H new ATOM 0 HB1 ALA A 49 -6.844 -3.573 -5.123 1.00 1.06 H new ATOM 0 HB2 ALA A 49 -5.521 -2.423 -5.428 1.00 1.06 H new ATOM 0 HB3 ALA A 49 -5.364 -4.118 -5.947 1.00 1.06 H new ATOM 796 N SER A 50 -4.933 -6.243 -3.969 1.00 0.84 N ATOM 797 CA SER A 50 -5.146 -7.634 -3.610 1.00 0.87 C ATOM 798 C SER A 50 -4.575 -7.961 -2.227 1.00 0.79 C ATOM 799 O SER A 50 -5.266 -8.555 -1.404 1.00 0.87 O ATOM 800 CB SER A 50 -4.543 -8.520 -4.703 1.00 0.89 C ATOM 801 OG SER A 50 -5.257 -8.319 -5.908 1.00 1.92 O ATOM 0 H SER A 50 -4.282 -6.123 -4.745 1.00 0.84 H new ATOM 0 HA SER A 50 -6.216 -7.828 -3.542 1.00 0.87 H new ATOM 0 HB2 SER A 50 -3.490 -8.278 -4.845 1.00 0.89 H new ATOM 0 HB3 SER A 50 -4.592 -9.568 -4.407 1.00 0.89 H new ATOM 0 HG SER A 50 -4.875 -8.882 -6.613 1.00 1.92 H new ATOM 807 N ALA A 51 -3.327 -7.572 -1.960 1.00 0.67 N ATOM 808 CA ALA A 51 -2.651 -7.795 -0.687 1.00 0.65 C ATOM 809 C ALA A 51 -3.481 -7.256 0.468 1.00 0.76 C ATOM 810 O ALA A 51 -3.687 -7.944 1.466 1.00 0.91 O ATOM 811 CB ALA A 51 -1.295 -7.089 -0.692 1.00 0.62 C ATOM 0 H ALA A 51 -2.747 -7.082 -2.641 1.00 0.67 H new ATOM 0 HA ALA A 51 -2.516 -8.869 -0.558 1.00 0.65 H new ATOM 0 HB1 ALA A 51 -0.793 -7.258 0.261 1.00 0.62 H new ATOM 0 HB2 ALA A 51 -0.681 -7.486 -1.501 1.00 0.62 H new ATOM 0 HB3 ALA A 51 -1.442 -6.019 -0.840 1.00 0.62 H new ATOM 817 N LEU A 52 -3.914 -6.000 0.351 1.00 0.74 N ATOM 818 CA LEU A 52 -4.759 -5.402 1.360 1.00 0.86 C ATOM 819 C LEU A 52 -6.189 -5.932 1.272 1.00 0.96 C ATOM 820 O LEU A 52 -6.878 -5.949 2.289 1.00 1.09 O ATOM 821 CB LEU A 52 -4.747 -3.866 1.300 1.00 0.86 C ATOM 822 CG LEU A 52 -3.870 -3.133 2.331 1.00 1.07 C ATOM 823 CD1 LEU A 52 -3.718 -3.863 3.665 1.00 2.49 C ATOM 824 CD2 LEU A 52 -2.488 -2.770 1.828 1.00 1.69 C ATOM 0 H LEU A 52 -3.689 -5.387 -0.433 1.00 0.74 H new ATOM 0 HA LEU A 52 -4.342 -5.692 2.324 1.00 0.86 H new ATOM 0 HB2 LEU A 52 -4.419 -3.569 0.304 1.00 0.86 H new ATOM 0 HB3 LEU A 52 -5.772 -3.514 1.416 1.00 0.86 H new ATOM 0 HG LEU A 52 -4.437 -2.217 2.496 1.00 1.07 H new ATOM 0 HD11 LEU A 52 -3.085 -3.276 4.331 1.00 2.49 H new ATOM 0 HD12 LEU A 52 -4.699 -3.996 4.121 1.00 2.49 H new ATOM 0 HD13 LEU A 52 -3.261 -4.838 3.496 1.00 2.49 H new ATOM 0 HD21 LEU A 52 -1.937 -2.257 2.616 1.00 1.69 H new ATOM 0 HD22 LEU A 52 -1.955 -3.677 1.543 1.00 1.69 H new ATOM 0 HD23 LEU A 52 -2.577 -2.114 0.962 1.00 1.69 H new ATOM 836 N GLY A 53 -6.669 -6.256 0.072 1.00 0.95 N ATOM 837 CA GLY A 53 -8.060 -6.576 -0.190 1.00 1.05 C ATOM 838 C GLY A 53 -8.896 -5.297 -0.169 1.00 0.95 C ATOM 839 O GLY A 53 -9.866 -5.204 0.578 1.00 1.14 O ATOM 0 H GLY A 53 -6.082 -6.303 -0.761 1.00 0.95 H new ATOM 0 HA2 GLY A 53 -8.154 -7.067 -1.158 1.00 1.05 H new ATOM 0 HA3 GLY A 53 -8.430 -7.276 0.560 1.00 1.05 H new ATOM 843 N VAL A 54 -8.497 -4.296 -0.958 1.00 0.69 N ATOM 844 CA VAL A 54 -9.253 -3.072 -1.217 1.00 0.59 C ATOM 845 C VAL A 54 -9.346 -2.863 -2.725 1.00 0.56 C ATOM 846 O VAL A 54 -8.724 -3.581 -3.502 1.00 0.67 O ATOM 847 CB VAL A 54 -8.620 -1.841 -0.535 1.00 0.58 C ATOM 848 CG1 VAL A 54 -9.017 -1.776 0.941 1.00 0.81 C ATOM 849 CG2 VAL A 54 -7.102 -1.802 -0.721 1.00 0.59 C ATOM 0 H VAL A 54 -7.605 -4.319 -1.452 1.00 0.69 H new ATOM 0 HA VAL A 54 -10.250 -3.184 -0.792 1.00 0.59 H new ATOM 0 HB VAL A 54 -9.014 -0.950 -1.025 1.00 0.58 H new ATOM 0 HG11 VAL A 54 -8.560 -0.901 1.403 1.00 0.81 H new ATOM 0 HG12 VAL A 54 -10.102 -1.705 1.023 1.00 0.81 H new ATOM 0 HG13 VAL A 54 -8.673 -2.676 1.450 1.00 0.81 H new ATOM 0 HG21 VAL A 54 -6.697 -0.920 -0.225 1.00 0.59 H new ATOM 0 HG22 VAL A 54 -6.659 -2.698 -0.286 1.00 0.59 H new ATOM 0 HG23 VAL A 54 -6.867 -1.761 -1.784 1.00 0.59 H new ATOM 859 N SER A 55 -10.133 -1.871 -3.125 1.00 0.52 N ATOM 860 CA SER A 55 -10.402 -1.505 -4.494 1.00 0.64 C ATOM 861 C SER A 55 -9.275 -0.616 -5.040 1.00 0.56 C ATOM 862 O SER A 55 -8.827 0.317 -4.371 1.00 0.53 O ATOM 863 CB SER A 55 -11.754 -0.793 -4.455 1.00 0.76 C ATOM 864 OG SER A 55 -11.786 0.082 -3.341 1.00 0.78 O ATOM 0 H SER A 55 -10.623 -1.273 -2.460 1.00 0.52 H new ATOM 0 HA SER A 55 -10.441 -2.363 -5.165 1.00 0.64 H new ATOM 0 HB2 SER A 55 -11.911 -0.233 -5.377 1.00 0.76 H new ATOM 0 HB3 SER A 55 -12.561 -1.522 -4.384 1.00 0.76 H new ATOM 0 HG SER A 55 -12.295 -0.333 -2.614 1.00 0.78 H new ATOM 870 N VAL A 56 -8.822 -0.896 -6.265 1.00 0.59 N ATOM 871 CA VAL A 56 -7.813 -0.117 -6.978 1.00 0.60 C ATOM 872 C VAL A 56 -8.177 1.367 -6.992 1.00 0.52 C ATOM 873 O VAL A 56 -7.323 2.189 -6.681 1.00 0.59 O ATOM 874 CB VAL A 56 -7.644 -0.714 -8.393 1.00 0.73 C ATOM 875 CG1 VAL A 56 -7.163 0.302 -9.439 1.00 0.97 C ATOM 876 CG2 VAL A 56 -6.733 -1.949 -8.328 1.00 0.78 C ATOM 0 H VAL A 56 -9.159 -1.695 -6.802 1.00 0.59 H new ATOM 0 HA VAL A 56 -6.853 -0.177 -6.466 1.00 0.60 H new ATOM 0 HB VAL A 56 -8.633 -1.017 -8.737 1.00 0.73 H new ATOM 0 HG11 VAL A 56 -7.068 -0.190 -10.407 1.00 0.97 H new ATOM 0 HG12 VAL A 56 -7.885 1.115 -9.515 1.00 0.97 H new ATOM 0 HG13 VAL A 56 -6.195 0.703 -9.139 1.00 0.97 H new ATOM 0 HG21 VAL A 56 -6.616 -2.368 -9.328 1.00 0.78 H new ATOM 0 HG22 VAL A 56 -5.757 -1.661 -7.939 1.00 0.78 H new ATOM 0 HG23 VAL A 56 -7.179 -2.696 -7.672 1.00 0.78 H new ATOM 886 N ASP A 57 -9.420 1.731 -7.315 1.00 0.54 N ATOM 887 CA ASP A 57 -9.903 3.104 -7.207 1.00 0.62 C ATOM 888 C ASP A 57 -9.580 3.708 -5.841 1.00 0.59 C ATOM 889 O ASP A 57 -9.065 4.824 -5.775 1.00 0.80 O ATOM 890 CB ASP A 57 -11.410 3.172 -7.491 1.00 0.83 C ATOM 891 CG ASP A 57 -12.176 2.038 -6.830 1.00 1.45 C ATOM 892 OD1 ASP A 57 -11.979 0.911 -7.339 1.00 2.35 O ATOM 893 OD2 ASP A 57 -12.867 2.285 -5.816 1.00 2.68 O ATOM 0 H ASP A 57 -10.121 1.076 -7.660 1.00 0.54 H new ATOM 0 HA ASP A 57 -9.383 3.697 -7.959 1.00 0.62 H new ATOM 0 HB2 ASP A 57 -11.801 4.126 -7.137 1.00 0.83 H new ATOM 0 HB3 ASP A 57 -11.576 3.140 -8.568 1.00 0.83 H new ATOM 898 N TRP A 58 -9.830 2.970 -4.757 1.00 0.46 N ATOM 899 CA TRP A 58 -9.519 3.483 -3.433 1.00 0.47 C ATOM 900 C TRP A 58 -8.016 3.661 -3.333 1.00 0.52 C ATOM 901 O TRP A 58 -7.530 4.739 -3.039 1.00 0.78 O ATOM 902 CB TRP A 58 -10.027 2.577 -2.307 1.00 0.48 C ATOM 903 CG TRP A 58 -9.832 3.141 -0.936 1.00 0.54 C ATOM 904 CD1 TRP A 58 -10.614 4.090 -0.393 1.00 0.71 C ATOM 905 CD2 TRP A 58 -8.795 2.878 0.054 1.00 0.51 C ATOM 906 NE1 TRP A 58 -10.134 4.468 0.834 1.00 0.81 N ATOM 907 CE2 TRP A 58 -9.033 3.710 1.192 1.00 0.69 C ATOM 908 CE3 TRP A 58 -7.657 2.044 0.092 1.00 0.44 C ATOM 909 CZ2 TRP A 58 -8.203 3.680 2.324 1.00 0.77 C ATOM 910 CZ3 TRP A 58 -6.819 2.007 1.221 1.00 0.53 C ATOM 911 CH2 TRP A 58 -7.111 2.795 2.348 1.00 0.68 C ATOM 0 H TRP A 58 -10.238 2.035 -4.773 1.00 0.46 H new ATOM 0 HA TRP A 58 -10.032 4.436 -3.306 1.00 0.47 H new ATOM 0 HB2 TRP A 58 -11.089 2.384 -2.461 1.00 0.48 H new ATOM 0 HB3 TRP A 58 -9.516 1.616 -2.369 1.00 0.48 H new ATOM 0 HD1 TRP A 58 -11.498 4.498 -0.859 1.00 0.71 H new ATOM 0 HE1 TRP A 58 -10.535 5.210 1.407 1.00 0.81 H new ATOM 0 HE3 TRP A 58 -7.426 1.423 -0.761 1.00 0.44 H new ATOM 0 HZ2 TRP A 58 -8.401 4.328 3.165 1.00 0.77 H new ATOM 0 HZ3 TRP A 58 -5.947 1.370 1.222 1.00 0.53 H new ATOM 0 HH2 TRP A 58 -6.496 2.720 3.233 1.00 0.68 H new ATOM 922 N LEU A 59 -7.255 2.612 -3.600 1.00 0.48 N ATOM 923 CA LEU A 59 -5.812 2.716 -3.505 1.00 0.70 C ATOM 924 C LEU A 59 -5.220 3.825 -4.395 1.00 1.00 C ATOM 925 O LEU A 59 -4.196 4.404 -4.038 1.00 1.27 O ATOM 926 CB LEU A 59 -5.217 1.343 -3.784 1.00 0.87 C ATOM 927 CG LEU A 59 -4.901 0.542 -2.520 1.00 0.94 C ATOM 928 CD1 LEU A 59 -4.192 -0.723 -2.980 1.00 1.20 C ATOM 929 CD2 LEU A 59 -4.000 1.264 -1.509 1.00 1.04 C ATOM 0 H LEU A 59 -7.606 1.696 -3.879 1.00 0.48 H new ATOM 0 HA LEU A 59 -5.543 3.026 -2.495 1.00 0.70 H new ATOM 0 HB2 LEU A 59 -5.913 0.773 -4.400 1.00 0.87 H new ATOM 0 HB3 LEU A 59 -4.303 1.464 -4.365 1.00 0.87 H new ATOM 0 HG LEU A 59 -5.841 0.361 -1.998 1.00 0.94 H new ATOM 0 HD11 LEU A 59 -3.942 -1.335 -2.114 1.00 1.20 H new ATOM 0 HD12 LEU A 59 -4.847 -1.286 -3.645 1.00 1.20 H new ATOM 0 HD13 LEU A 59 -3.279 -0.455 -3.511 1.00 1.20 H new ATOM 0 HD21 LEU A 59 -3.831 0.619 -0.647 1.00 1.04 H new ATOM 0 HD22 LEU A 59 -3.045 1.501 -1.977 1.00 1.04 H new ATOM 0 HD23 LEU A 59 -4.483 2.185 -1.184 1.00 1.04 H new ATOM 941 N LEU A 60 -5.866 4.140 -5.519 1.00 1.04 N ATOM 942 CA LEU A 60 -5.545 5.270 -6.377 1.00 1.30 C ATOM 943 C LEU A 60 -5.788 6.581 -5.622 1.00 1.56 C ATOM 944 O LEU A 60 -4.847 7.286 -5.259 1.00 1.95 O ATOM 945 CB LEU A 60 -6.385 5.197 -7.672 1.00 1.09 C ATOM 946 CG LEU A 60 -5.688 4.391 -8.776 1.00 1.16 C ATOM 947 CD1 LEU A 60 -6.689 3.730 -9.731 1.00 2.02 C ATOM 948 CD2 LEU A 60 -4.767 5.301 -9.594 1.00 1.58 C ATOM 0 H LEU A 60 -6.654 3.593 -5.865 1.00 1.04 H new ATOM 0 HA LEU A 60 -4.492 5.234 -6.656 1.00 1.30 H new ATOM 0 HB2 LEU A 60 -7.351 4.744 -7.450 1.00 1.09 H new ATOM 0 HB3 LEU A 60 -6.581 6.207 -8.032 1.00 1.09 H new ATOM 0 HG LEU A 60 -5.114 3.609 -8.279 1.00 1.16 H new ATOM 0 HD11 LEU A 60 -6.148 3.171 -10.495 1.00 2.02 H new ATOM 0 HD12 LEU A 60 -7.332 3.051 -9.171 1.00 2.02 H new ATOM 0 HD13 LEU A 60 -7.299 4.498 -10.207 1.00 2.02 H new ATOM 0 HD21 LEU A 60 -4.278 4.717 -10.374 1.00 1.58 H new ATOM 0 HD22 LEU A 60 -5.355 6.097 -10.051 1.00 1.58 H new ATOM 0 HD23 LEU A 60 -4.012 5.737 -8.940 1.00 1.58 H new ATOM 960 N ASN A 61 -7.059 6.934 -5.414 1.00 1.45 N ATOM 961 CA ASN A 61 -7.426 8.238 -4.854 1.00 1.82 C ATOM 962 C ASN A 61 -7.399 8.215 -3.323 1.00 1.95 C ATOM 963 O ASN A 61 -6.754 9.053 -2.693 1.00 2.74 O ATOM 964 CB ASN A 61 -8.763 8.739 -5.426 1.00 2.08 C ATOM 965 CG ASN A 61 -9.853 7.674 -5.455 1.00 1.96 C ATOM 966 OD1 ASN A 61 -10.158 7.075 -4.435 1.00 3.51 O ATOM 967 ND2 ASN A 61 -10.418 7.386 -6.624 1.00 1.62 N ATOM 0 H ASN A 61 -7.855 6.332 -5.626 1.00 1.45 H new ATOM 0 HA ASN A 61 -6.673 8.963 -5.162 1.00 1.82 H new ATOM 0 HB2 ASN A 61 -9.109 9.584 -4.831 1.00 2.08 H new ATOM 0 HB3 ASN A 61 -8.600 9.107 -6.439 1.00 2.08 H new ATOM 0 HD21 ASN A 61 -11.123 6.651 -6.683 1.00 1.62 H new ATOM 0 HD22 ASN A 61 -10.147 7.900 -7.462 1.00 1.62 H new ATOM 974 N GLY A 62 -8.079 7.242 -2.728 1.00 1.54 N ATOM 975 CA GLY A 62 -8.169 6.993 -1.298 1.00 1.89 C ATOM 976 C GLY A 62 -9.601 7.013 -0.802 1.00 1.39 C ATOM 977 O GLY A 62 -9.822 7.157 0.401 1.00 1.93 O ATOM 0 H GLY A 62 -8.616 6.564 -3.268 1.00 1.54 H new ATOM 0 HA2 GLY A 62 -7.721 6.026 -1.071 1.00 1.89 H new ATOM 0 HA3 GLY A 62 -7.590 7.746 -0.763 1.00 1.89 H new